5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione

C13H13ClFNO3 — CID 79336427

IUPAC5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione
SMILESCC(C)OCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H13ClFNO3/c1-7(2)19-4-3-16-11-6-10(15)9(14)5-8(11)12(17)13(16)18/h5-7H,3-4H2,1-2H3
InChIKeyPDICSUQVQKJBPE-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.43
Rot. Bonds4

About 5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione

5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione (PubChem CID 79336427) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione
PubChem CID79336427
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione
SMILESCC(C)OCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H13ClFNO3/c1-7(2)19-4-3-16-11-6-10(15)9(14)5-8(11)12(17)13(16)18/h5-7H,3-4H2,1-2H3
InChIKeyPDICSUQVQKJBPE-UHFFFAOYSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione?
The IUPAC name of 5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione (CID 79336427) is 5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione?
The canonical SMILES for 5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione is CC(C)OCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21.
What is the InChIKey of 5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione?
The InChIKey is PDICSUQVQKJBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-7(2)19-4-3-16-11-6-10(15)9(14)5-8(11)12(17)13(16)18/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione?
5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione has a molecular weight of 285.70 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-(2-propan-2-yloxyethyl)indole-2,3-dione is sourced from PubChem (CID 79336427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).